4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one

C16H28O4 — CID 142494238

IUPAC4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one
SMILESCCCCCC(/C=C/C(OC)OC)C1CCOC(=O)C1
InChIInChI=1S/C16H28O4/c1-4-5-6-7-13(8-9-16(18-2)19-3)14-10-11-20-15(17)12-14/h8-9,13-14,16H,4-7,10-12H2,1-3H3/b9-8+
InChIKeyAFSFVFQMMZCWFF-CMDGGOBGSA-N
MW284.40 g/mol
LogP3.31
Rot. Bonds9

About 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one

4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one (PubChem CID 142494238) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one.

Molecular Properties

Compound Name4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one
PubChem CID142494238
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one
SMILESCCCCCC(/C=C/C(OC)OC)C1CCOC(=O)C1
InChIInChI=1S/C16H28O4/c1-4-5-6-7-13(8-9-16(18-2)19-3)14-10-11-20-15(17)12-14/h8-9,13-14,16H,4-7,10-12H2,1-3H3/b9-8+
InChIKeyAFSFVFQMMZCWFF-CMDGGOBGSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one?
The IUPAC name of 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one (CID 142494238) is 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one.
What is the SMILES notation for 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one?
The canonical SMILES for 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one is CCCCCC(/C=C/C(OC)OC)C1CCOC(=O)C1.
What is the InChIKey of 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one?
The InChIKey is AFSFVFQMMZCWFF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-5-6-7-13(8-9-16(18-2)19-3)14-10-11-20-15(17)12-14/h8-9,13-14,16H,4-7,10-12H2,1-3H3/b9-8+.
What are the key properties of 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one?
4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one has a molecular weight of 284.40 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,1-dimethoxynon-2-en-4-yl]oxan-2-one is sourced from PubChem (CID 142494238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).